>compound Gluconasturtiin_Gluconasturtiin
#instrument UPLC Q-Tof Premier, Waters
>formula C15H21NO9S2
#smiles OCC(O1)C(O)C(O)C(O)C1SC(CCc(c2)cccc2)=NOS(O)(=O)=O
#RECORD LC-ESI-QTOF_train_data/PR100433.txt;LC-ESI-QTOF_train_data/PR100886.txt
>charge 1
>ionization [M+K]+
>parentmass 462.02945

>collision 5-60
98.9786 41.15
158.9997 9.626
188.0432 5.33
201.0175 4.472
246.0497 10.38
262.0256 6.418
314.9577 3.863
382.0781 40.91
462.0294 24.35

>collision 5-60
63.9636 6.333
79.9577 3.929
96.9582 1.987
134.9123 15.95
297.956 25.2
460.0139 1.864

